2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid

C24H34O4 — CID 67332717

IUPAC2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H12O2.C12H22O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-5-7-8-11(6-2)9-14-12(13)10(3)4/h2-5,7-9H,1,6H2,(H,13,14);11H,3,5-9H2,1-2,4H3
InChIKeyJZZIPUDQYQOVPN-UHFFFAOYSA-N
MW386.53 g/mol
LogP6.05
Rot. Bonds11

About 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid

2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid (PubChem CID 67332717) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
PubChem CID67332717
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(CC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H12O2.C12H22O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-5-7-8-11(6-2)9-14-12(13)10(3)4/h2-5,7-9H,1,6H2,(H,13,14);11H,3,5-9H2,1-2,4H3
InChIKeyJZZIPUDQYQOVPN-UHFFFAOYSA-N
XLogP6.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
CID 87319576
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid?
The IUPAC name of 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid (CID 67332717) is 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid.
What is the SMILES notation for 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid?
The canonical SMILES for 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid is C=C(C)C(=O)OCC(CC)CCCC.C=C(CC=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid?
The InChIKey is JZZIPUDQYQOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.C12H22O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-5-7-8-11(6-2)9-14-12(13)10(3)4/h2-5,7-9H,1,6H2,(H,13,14);11H,3,5-9H2,1-2,4H3.
What are the key properties of 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid?
2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid has a molecular weight of 386.53 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid is sourced from PubChem (CID 67332717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).